#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:59:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180283 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/69/7116916.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7116916
loop_
_publ_author_name
'Pierangelo Gobbo'
'Tommaso Romagnoli'
'Stephanie M. Barbon'
'Jacquelyn T. Price'
'Jennifer Keir'
'Joe B. Gilroy'
'Mark S. Workentin'
_publ_section_title
;
 Expanding the scope of strained-alkyne chemistry: a
 protection-deprotection strategy via the formation of a
 dicobalt-hexacarbonyl complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              6647
_journal_paper_doi               10.1039/C5cc01522G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C16 H14 Co2 O7'
_chemical_formula_weight         436.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-02-18 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                101.280(16)
_cell_angle_beta                 102.130(12)
_cell_angle_gamma                103.697(12)
_cell_formula_units_Z            6
_cell_length_a                   8.893(3)
_cell_length_b                   16.495(6)
_cell_length_c                   19.797(9)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.82
_cell_volume                     2664.8(18)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    XS
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47564
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.587
_diffrn_reflns_theta_min         2.933
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         16299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0279P)²+0.7707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14243
_reflns_number_total             16299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc01522g2.cif
_cod_data_source_block           endo-2
_cod_original_cell_volume        2664.9(18)
_cod_database_code               7116916
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.860
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.71668(2) 0.77052(2) 0.35274(2) 0.01272(4) Uani 1 1 d . . . . .
Co1B Co -0.07929(2) 1.02103(2) 0.13673(2) 0.01276(4) Uani 1 1 d . . . . .
Co1C Co 0.21783(2) 0.54514(2) 0.91876(2) 0.01587(4) Uani 1 1 d . . . . .
O1B O -0.01560(13) 1.11508(7) 0.02848(6) 0.0284(2) Uani 1 1 d . . . . .
O1A O 0.80027(12) 0.76381(7) 0.21490(5) 0.0244(2) Uani 1 1 d . . . . .
C1B C -0.04448(14) 1.07567(9) 0.06766(7) 0.0183(2) Uani 1 1 d . . . . .
C1A C 0.76767(14) 0.76617(8) 0.26744(7) 0.0164(2) Uani 1 1 d . . . . .
O1C O -0.13131(13) 0.46565(9) 0.88487(7) 0.0440(3) Uani 1 1 d . . . . .
C1C C 0.00394(17) 0.49526(9) 0.90056(8) 0.0252(3) Uani 1 1 d . . . . .
Co2B Co 0.19334(2) 1.00770(2) 0.18062(2) 0.01324(4) Uani 1 1 d . . . . .
Co2A Co 0.50684(2) 0.84564(2) 0.33377(2) 0.01538(4) Uani 1 1 d . . . . .
Co2C Co 0.24977(2) 0.69442(2) 0.98555(2) 0.01441(4) Uani 1 1 d . . . . .
O2A O 0.98501(13) 0.91248(7) 0.45456(6) 0.0313(2) Uani 1 1 d . . . . .
O2B O -0.34986(11) 1.07734(7) 0.16901(6) 0.0281(2) Uani 1 1 d . . . . .
O2C O 0.37317(13) 0.49268(8) 1.04315(6) 0.0323(2) Uani 1 1 d . . . . .
C2B C -0.24611(14) 1.05464(8) 0.15558(7) 0.0179(2) Uani 1 1 d . . . . .
C2C C 0.31458(16) 0.51253(9) 0.99499(8) 0.0227(3) Uani 1 1 d . . . . .
C2A C 0.88120(15) 0.85816(8) 0.41606(7) 0.0186(2) Uani 1 1 d . . . . .
O3B O -0.24900(13) 0.83596(7) 0.06905(6) 0.0311(2) Uani 1 1 d . . . . .
C3B C -0.18376(15) 0.90686(9) 0.09430(7) 0.0197(2) Uani 1 1 d . . . . .
C3A C 0.77756(15) 0.67877(9) 0.36997(7) 0.0195(2) Uani 1 1 d . . . . .
O3C O 0.29645(18) 0.43372(8) 0.80552(7) 0.0436(3) Uani 1 1 d . . . . .
O3A O 0.81676(14) 0.62009(7) 0.37887(6) 0.0314(2) Uani 1 1 d . . . . .
C3C C 0.26491(18) 0.47615(9) 0.84982(9) 0.0270(3) Uani 1 1 d . . . . .
O4B O 0.32317(11) 1.06526(7) 0.06667(5) 0.0259(2) Uani 1 1 d . . . . .
O4A O 0.54727(13) 0.88724(7) 0.19901(6) 0.0290(2) Uani 1 1 d . . . . .
C4B C 0.27514(14) 1.04149(8) 0.11001(7) 0.0182(2) Uani 1 1 d . . . . .
C4A C 0.53085(15) 0.87084(9) 0.25063(8) 0.0203(3) Uani 1 1 d . . . . .
O4C O 0.45077(15) 0.69096(8) 1.12347(6) 0.0411(3) Uani 1 1 d . . . . .
C4C C 0.37211(17) 0.69239(9) 1.07106(8) 0.0244(3) Uani 1 1 d . . . . .
C5B C 0.15242(15) 0.89019(9) 0.15977(7) 0.0204(2) Uani 1 1 d . . . . .
C5A C 0.59456(16) 0.94563(9) 0.40485(8) 0.0234(3) Uani 1 1 d . . . . .
O5B O 0.12686(14) 0.81775(7) 0.14848(6) 0.0332(2) Uani 1 1 d . . . . .
C5C C 0.04672(17) 0.68384(9) 0.99468(8) 0.0252(3) Uani 1 1 d . . . . .
O5C O -0.08117(13) 0.67612(8) 0.99734(8) 0.0450(3) Uani 1 1 d . . . . .
O5A O 0.64357(15) 1.00503(8) 0.45181(7) 0.0395(3) Uani 1 1 d . . . . .
O6A O 0.16576(13) 0.82529(9) 0.32018(8) 0.0431(3) Uani 1 1 d . . . . .
O6B O 0.48410(12) 1.07294(7) 0.30021(6) 0.0313(2) Uani 1 1 d . . . . .
O6C O 0.37854(14) 0.87953(7) 0.99992(7) 0.0363(3) Uani 1 1 d . . . . .
C6C C 0.32494(16) 0.80801(9) 0.99471(8) 0.0217(3) Uani 1 1 d . . . . .
C6B C 0.37300(15) 1.04470(8) 0.25281(7) 0.0193(2) Uani 1 1 d . . . . .
C6A C 0.29819(16) 0.83553(10) 0.32416(8) 0.0255(3) Uani 1 1 d . . . . .
O7A O 0.26833(10) 0.45007(6) 0.49540(5) 0.01746(17) Uani 0.5 1 d . . P A 1
H7AA H 0.2668 0.4940 0.5247 0.026 Uiso 0.5 1 d R U P A 1
O7A' O 0.26833(10) 0.45007(6) 0.49540(5) 0.01746(17) Uani 0.5 1 d . . P A 2
H7A' H 0.1754 0.4156 0.4779 0.026 Uiso 0.5 1 d R U P A 2
O7B O -0.03259(11) 1.33842(6) 0.43876(6) 0.0238(2) Uani 0.5 1 d . . P B 1
H7BA H -0.1147 1.3543 0.4259 0.036 Uiso 0.5 1 d R U P B 1
O7B' O -0.03259(11) 1.33842(6) 0.43876(6) 0.0238(2) Uani 0.5 1 d . . P B 2
H7B' H 0.0603 1.3729 0.4562 0.036 Uiso 0.5 1 d R U P B 2
C7C C 0.20373(13) 0.64661(8) 0.88198(6) 0.0142(2) Uani 1 1 d . . . . .
C7B C 0.10016(13) 1.09883(7) 0.21643(6) 0.0122(2) Uani 1 1 d . . . . .
C7A C 0.52921(13) 0.76431(8) 0.39298(7) 0.0142(2) Uani 1 1 d . . . . .
C8A C 0.48236(13) 0.72080(8) 0.32394(7) 0.0149(2) Uani 1 1 d . . . . .
C8B C 0.03800(13) 1.02698(7) 0.23522(6) 0.0125(2) Uani 1 1 d . . . . .
C8C C 0.35764(13) 0.65594(8) 0.91388(6) 0.0134(2) Uani 1 1 d . . . . .
C9B C -0.01470(14) 0.99531(8) 0.29469(7) 0.0157(2) Uani 1 1 d . . . . .
H9BA H 0.0738 0.9791 0.3231 0.019 Uiso 1 1 calc R U . . .
H9BB H -0.1075 0.9428 0.2740 0.019 Uiso 1 1 calc R U . . .
C9A C 0.37436(15) 0.63824(8) 0.27239(7) 0.0193(2) Uani 1 1 d . . . . .
H9AA H 0.4268 0.6204 0.2349 0.023 Uiso 1 1 calc R U . . .
H9AB H 0.2730 0.6482 0.2488 0.023 Uiso 1 1 calc R U . . .
C9C C 0.52399(13) 0.68258(8) 0.90552(7) 0.0153(2) Uani 1 1 d . . . . .
H9CA H 0.5920 0.6546 0.9336 0.018 Uiso 1 1 calc R U . . .
H9CB H 0.5699 0.7459 0.9251 0.018 Uiso 1 1 calc R U . . .
C10C C 0.52838(13) 0.65835(8) 0.82709(7) 0.0155(2) Uani 1 1 d . . . . .
H10A H 0.6402 0.6619 0.8254 0.019 Uiso 1 1 calc R U . . .
H10B H 0.4617 0.5979 0.8043 0.019 Uiso 1 1 calc R U . . .
C10B C -0.06259(14) 1.06261(8) 0.34446(7) 0.0151(2) Uani 1 1 d . . . . .
H10C H -0.1348 1.0878 0.3154 0.018 Uiso 1 1 calc R U . . .
H10D H -0.1221 1.0340 0.3745 0.018 Uiso 1 1 calc R U . . .
C10A C 0.33533(15) 0.56499(8) 0.30934(7) 0.0179(2) Uani 1 1 d . . . . .
H10E H 0.2901 0.5090 0.2727 0.022 Uiso 1 1 calc R U . . .
H10F H 0.4357 0.5634 0.3414 0.022 Uiso 1 1 calc R U . . .
C11B C 0.08337(14) 1.13390(8) 0.39204(6) 0.0146(2) Uani 1 1 d . . . . .
H11A H 0.1647 1.1121 0.4204 0.017 Uiso 1 1 calc R U . . .
C11C C 0.46722(13) 0.71710(8) 0.78541(6) 0.0139(2) Uani 1 1 d . . . . .
H11B H 0.5296 0.7793 0.8062 0.017 Uiso 1 1 calc R U . . .
C11A C 0.21670(14) 0.57690(8) 0.35236(7) 0.0168(2) Uani 1 1 d . . . . .
H11C H 0.1150 0.5831 0.3237 0.020 Uiso 1 1 calc R U . . .
C12A C 0.26540(14) 0.62808(8) 0.43006(7) 0.0150(2) Uani 1 1 d . . . . .
H12A H 0.1896 0.6611 0.4421 0.018 Uiso 1 1 calc R U . . .
C12B C 0.15777(13) 1.21442(8) 0.37081(6) 0.0133(2) Uani 1 1 d . . . . .
H12B H 0.2778 1.2347 0.3875 0.016 Uiso 1 1 calc R U . . .
C12C C 0.29216(13) 0.70431(8) 0.74928(6) 0.0134(2) Uani 1 1 d . . . . .
H12C H 0.2644 0.7599 0.7516 0.016 Uiso 1 1 calc R U . . .
C13B C 0.08933(13) 1.23187(7) 0.30033(6) 0.0129(2) Uani 1 1 d . . . . .
H13A H 0.1117 1.2950 0.3065 0.015 Uiso 1 1 calc R U . . .
H13B H -0.0287 1.2058 0.2853 0.015 Uiso 1 1 calc R U . . .
C13C C 0.15438(13) 0.63099(8) 0.74985(6) 0.0152(2) Uani 1 1 d . . . . .
H13C H 0.1898 0.5784 0.7495 0.018 Uiso 1 1 calc R U . . .
H13D H 0.0652 0.6186 0.7063 0.018 Uiso 1 1 calc R U . . .
C13A C 0.43797(13) 0.67161(8) 0.47307(7) 0.0146(2) Uani 1 1 d . . . . .
H13E H 0.5066 0.6366 0.4574 0.017 Uiso 1 1 calc R U . . .
H13F H 0.4466 0.6747 0.5242 0.017 Uiso 1 1 calc R U . . .
C14A C 0.49888(14) 0.76310(8) 0.46428(7) 0.0159(2) Uani 1 1 d . . . . .
H14A H 0.4186 0.7943 0.4711 0.019 Uiso 1 1 calc R U . . .
H14B H 0.5998 0.7944 0.5021 0.019 Uiso 1 1 calc R U . . .
C14C C 0.09494(14) 0.65422(9) 0.81649(7) 0.0178(2) Uani 1 1 d . . . . .
H14C H 0.0878 0.7142 0.8238 0.021 Uiso 1 1 calc R U . . .
H14D H -0.0142 0.6154 0.8087 0.021 Uiso 1 1 calc R U . . .
C14B C 0.16179(13) 1.19460(7) 0.24198(6) 0.0137(2) Uani 1 1 d . . . . .
H14E H 0.1369 1.2198 0.2010 0.016 Uiso 1 1 calc R U . . .
H14F H 0.2801 1.2116 0.2610 0.016 Uiso 1 1 calc R U . . .
C15A C 0.19203(14) 0.53100(8) 0.41012(7) 0.0156(2) Uani 1 1 d . . . . .
H15A H 0.0778 0.5121 0.4119 0.019 Uiso 1 1 calc R U . . .
C15B C 0.07649(14) 1.22102(8) 0.43077(7) 0.0158(2) Uani 1 1 d . . . . .
H15B H 0.1530 1.2449 0.4796 0.019 Uiso 1 1 calc R U . . .
C15C C 0.40783(14) 0.69315(8) 0.70435(7) 0.0147(2) Uani 1 1 d . . . . .
H15C H 0.4401 0.7418 0.6822 0.018 Uiso 1 1 calc R U . . .
C16C C 0.39374(15) 0.60584(8) 0.65932(7) 0.0178(2) Uani 1 1 d . . . . .
H16A H 0.4966 0.6055 0.6477 0.021 Uiso 1 1 calc R U . C 1
H16B H 0.3680 0.5614 0.6856 0.021 Uiso 1 1 calc R U . C 1
C16B C -0.07592(15) 1.24669(8) 0.42364(7) 0.0172(2) Uani 1 1 d . . . . .
H16C H -0.1473 1.2206 0.3745 0.021 Uiso 1 1 calc R U . B 1
H16D H -0.1335 1.2265 0.4577 0.021 Uiso 1 1 calc R U . B 1
C16A C 0.28883(14) 0.47155(8) 0.43017(7) 0.0164(2) Uani 1 1 d . . . . .
H16E H 0.2547 0.4179 0.3911 0.020 Uiso 1 1 calc R U . A 1
H16F H 0.4039 0.4998 0.4363 0.020 Uiso 1 1 calc R U . A 1
O7C O 0.26878(12) 0.58776(6) 0.59537(5) 0.02192(19) Uani 0.5 1 d . . P D 1
H7CA H 0.2149 0.6230 0.6001 0.033 Uiso 0.5 1 d R U P D 1
O7C' O 0.26878(12) 0.58776(6) 0.59537(5) 0.02192(19) Uani 0.5 1 d . . P D 2
H7C' H 0.2685 0.5450 0.5643 0.033 Uiso 0.5 1 d R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3A Co1A C2A 100.62(6) . .
C3A Co1A C1A 96.76(6) . .
C2A Co1A C1A 103.74(6) . .
C3A Co1A C8A 100.21(6) . .
C2A Co1A C8A 143.27(6) . .
C1A Co1A C8A 103.44(6) . .
C3A Co1A C7A 102.82(6) . .
C2A Co1A C7A 105.87(6) . .
C1A Co1A C7A 140.48(5) . .
C8A Co1A C7A 39.67(5) . .
C3A Co1A Co2A 150.32(4) . .
C2A Co1A Co2A 100.09(5) . .
C1A Co1A Co2A 98.72(4) . .
C8A Co1A Co2A 51.51(4) . .
C7A Co1A Co2A 50.76(4) . .
C2B Co1B C1B 99.97(6) . .
C2B Co1B C3B 98.44(6) . .
C1B Co1B C3B 108.75(7) . .
C2B Co1B C7B 101.91(6) . .
C1B Co1B C7B 98.38(6) . .
C3B Co1B C7B 142.48(5) . .
C2B Co1B C8B 99.12(6) . .
C1B Co1B C8B 136.91(6) . .
C3B Co1B C8B 106.13(6) . .
C7B Co1B C8B 39.72(5) . .
C2B Co1B Co2B 148.99(4) . .
C1B Co1B Co2B 99.07(4) . .
C3B Co1B Co2B 98.31(4) . .
C7B Co1B Co2B 51.03(4) . .
C8B Co1B Co2B 51.02(3) . .
C3C Co1C C1C 100.92(7) . .
C3C Co1C C2C 98.78(7) . .
C1C Co1C C2C 106.59(7) . .
C3C Co1C C7C 103.98(7) . .
C1C Co1C C7C 97.19(6) . .
C2C Co1C C7C 143.12(6) . .
C3C Co1C C8C 97.17(6) . .
C1C Co1C C8C 136.33(6) . .
C2C Co1C C8C 109.44(6) . .
C7C Co1C C8C 39.59(5) . .
C3C Co1C Co2C 147.71(5) . .
C1C Co1C Co2C 102.13(5) . .
C2C Co1C Co2C 95.96(5) . .
C7C Co1C Co2C 50.87(4) . .
C8C Co1C Co2C 50.70(4) . .
O1B C1B Co1B 174.86(12) . .
O1A C1A Co1A 179.53(13) . .
O1C C1C Co1C 175.29(15) . .
C6B Co2B C4B 99.68(7) . .
C6B Co2B C5B 102.86(6) . .
C4B Co2B C5B 105.90(6) . .
C6B Co2B C7B 95.48(6) . .
C4B Co2B C7B 104.90(6) . .
C5B Co2B C7B 140.63(6) . .
C6B Co2B C8B 99.05(6) . .
C4B Co2B C8B 141.46(5) . .
C5B Co2B C8B 102.30(6) . .
C7B Co2B C8B 39.82(5) . .
C6B Co2B Co1B 145.52(4) . .
C4B Co2B Co1B 97.23(4) . .
C5B Co2B Co1B 101.05(4) . .
C7B Co2B Co1B 50.97(4) . .
C8B Co2B Co1B 51.40(4) . .
C6A Co2A C4A 101.23(6) . .
C6A Co2A C5A 99.66(7) . .
C4A Co2A C5A 107.58(7) . .
C6A Co2A C7A 98.12(6) . .
C4A Co2A C7A 144.57(6) . .
C5A Co2A C7A 97.98(7) . .
C6A Co2A C8A 94.79(6) . .
C4A Co2A C8A 108.94(6) . .
C5A Co2A C8A 136.99(6) . .
C7A Co2A C8A 39.63(5) . .
C6A Co2A Co1A 144.55(5) . .
C4A Co2A Co1A 98.39(4) . .
C5A Co2A Co1A 102.16(5) . .
C7A Co2A Co1A 51.46(4) . .
C8A Co2A Co1A 50.69(4) . .
C6C Co2C C4C 97.11(7) . .
C6C Co2C C5C 102.17(6) . .
C4C Co2C C5C 106.85(7) . .
C6C Co2C C8C 96.95(6) . .
C4C Co2C C8C 105.96(7) . .
C5C Co2C C8C 139.31(6) . .
C6C Co2C C7C 102.03(6) . .
C4C Co2C C7C 142.28(6) . .
C5C Co2C C7C 100.50(6) . .
C8C Co2C C7C 39.92(5) . .
C6C Co2C Co1C 147.89(5) . .
C4C Co2C Co1C 97.94(5) . .
C5C Co2C Co1C 100.34(5) . .
C8C Co2C Co1C 51.56(4) . .
C7C Co2C Co1C 51.14(4) . .
O2B C2B Co1B 178.39(13) . .
O2C C2C Co1C 178.81(13) . .
O2A C2A Co1A 178.78(13) . .
O3B C3B Co1B 178.87(13) . .
O3A C3A Co1A 177.93(13) . .
O3C C3C Co1C 178.53(14) . .
O4B C4B Co2B 177.11(12) . .
O4A C4A Co2A 179.30(14) . .
O4C C4C Co2C 178.46(15) . .
O5B C5B Co2B 178.40(13) . .
O5A C5A Co2A 175.33(13) . .
O5C C5C Co2C 177.16(15) . .
O6C C6C Co2C 177.05(12) . .
O6B C6B Co2B 175.45(12) . .
O6A C6A Co2A 175.85(14) . .
C16A O7A H7AA 109.6 . .
C16B O7B H7BA 109.7 . .
C8C C7C C14C 143.37(11) . .
C8C C7C Co2C 69.93(7) . .
C14C C7C Co2C 136.04(9) . .
C8C C7C Co1C 70.75(7) . .
C14C C7C Co1C 130.82(9) . .
Co2C C7C Co1C 77.99(5) . .
C8B C7B C14B 143.74(11) . .
C8B C7B Co1B 70.74(7) . .
C14B C7B Co1B 132.38(8) . .
C8B C7B Co2B 70.20(7) . .
C14B C7B Co2B 134.00(8) . .
Co1B C7B Co2B 78.00(5) . .
C8A C7A C14A 143.65(11) . .
C8A C7A Co2A 71.02(8) . .
C14A C7A Co2A 130.99(9) . .
C8A C7A Co1A 69.29(7) . .
C14A C7A Co1A 136.01(8) . .
Co2A C7A Co1A 77.78(5) . .
C7A C8A C9A 143.05(11) . .
C7A C8A Co1A 71.04(7) . .
C9A C8A Co1A 131.95(9) . .
C7A C8A Co2A 69.35(7) . .
C9A C8A Co2A 135.61(9) . .
Co1A C8A Co2A 77.80(5) . .
C7B C8B C9B 143.01(11) . .
C7B C8B Co2B 69.98(7) . .
C9B C8B Co2B 135.59(8) . .
C7B C8B Co1B 69.54(7) . .
C9B C8B Co1B 132.65(9) . .
Co2B C8B Co1B 77.58(5) . .
C7C C8C C9C 142.77(12) . .
C7C C8C Co2C 70.15(8) . .
C9C C8C Co2C 135.05(9) . .
C7C C8C Co1C 69.65(7) . .
C9C C8C Co1C 133.19(9) . .
Co2C C8C Co1C 77.73(5) . .
C8B C9B C10B 113.02(10) . .
C8B C9B H9BA 109.0 . .
C10B C9B H9BA 109.0 . .
C8B C9B H9BB 109.0 . .
C10B C9B H9BB 109.0 . .
H9BA C9B H9BB 107.8 . .
C8A C9A C10A 112.23(11) . .
C8A C9A H9AA 109.2 . .
C10A C9A H9AA 109.2 . .
C8A C9A H9AB 109.2 . .
C10A C9A H9AB 109.2 . .
H9AA C9A H9AB 107.9 . .
C8C C9C C10C 112.52(10) . .
C8C C9C H9CA 109.1 . .
C10C C9C H9CA 109.1 . .
C8C C9C H9CB 109.1 . .
C10C C9C H9CB 109.1 . .
H9CA C9C H9CB 107.8 . .
C11C C10C C9C 112.01(10) . .
C11C C10C H10A 109.2 . .
C9C C10C H10A 109.2 . .
C11C C10C H10B 109.2 . .
C9C C10C H10B 109.2 . .
H10A C10C H10B 107.9 . .
C11B C10B C9B 111.28(10) . .
C11B C10B H10C 109.4 . .
C9B C10B H10C 109.4 . .
C11B C10B H10D 109.4 . .
C9B C10B H10D 109.4 . .
H10C C10B H10D 108.0 . .
C11A C10A C9A 111.78(11) . .
C11A C10A H10E 109.3 . .
C9A C10A H10E 109.3 . .
C11A C10A H10F 109.3 . .
C9A C10A H10F 109.3 . .
H10E C10A H10F 107.9 . .
C10B C11B C15B 123.74(10) . .
C10B C11B C12B 123.61(10) . .
C15B C11B C12B 59.98(8) . .
C10B C11B H11A 113.2 . .
C15B C11B H11A 113.2 . .
C12B C11B H11A 113.2 . .
C10C C11C C12C 124.91(10) . .
C10C C11C C15C 123.38(11) . .
C12C C11C C15C 59.87(8) . .
C10C C11C H11B 112.9 . .
C12C C11C H11B 112.9 . .
C15C C11C H11B 112.9 . .
C10A C11A C15A 123.15(11) . .
C10A C11A C12A 123.68(10) . .
C15A C11A C12A 59.93(9) . .
C10A C11A H11C 113.3 . .
C15A C11A H11C 113.3 . .
C12A C11A H11C 113.3 . .
C13A C12A C15A 122.43(10) . .
C13A C12A C11A 123.59(10) . .
C15A C12A C11A 59.92(8) . .
C13A C12A H12A 113.6 . .
C15A C12A H12A 113.6 . .
C11A C12A H12A 113.6 . .
C13B C12B C15B 122.15(10) . .
C13B C12B C11B 122.74(10) . .
C15B C12B C11B 59.90(8) . .
C13B C12B H12B 113.9 . .
C15B C12B H12B 113.9 . .
C11B C12B H12B 113.9 . .
C13C C12C C15C 123.13(10) . .
C13C C12C C11C 124.61(10) . .
C15C C12C C11C 60.17(8) . .
C13C C12C H12C 113.0 . .
C15C C12C H12C 113.0 . .
C11C C12C H12C 113.0 . .
C12B C13B C14B 111.48(10) . .
C12B C13B H13A 109.3 . .
C14B C13B H13A 109.3 . .
C12B C13B H13B 109.3 . .
C14B C13B H13B 109.3 . .
H13A C13B H13B 108.0 . .
C12C C13C C14C 110.51(10) . .
C12C C13C H13C 109.5 . .
C14C C13C H13C 109.5 . .
C12C C13C H13D 109.5 . .
C14C C13C H13D 109.5 . .
H13C C13C H13D 108.1 . .
C12A C13A C14A 111.71(10) . .
C12A C13A H13E 109.3 . .
C14A C13A H13E 109.3 . .
C12A C13A H13F 109.3 . .
C14A C13A H13F 109.3 . .
H13E C13A H13F 107.9 . .
C7A C14A C13A 113.39(10) . .
C7A C14A H14A 108.9 . .
C13A C14A H14A 108.9 . .
C7A C14A H14B 108.9 . .
C13A C14A H14B 108.9 . .
H14A C14A H14B 107.7 . .
C7C C14C C13C 112.00(10) . .
C7C C14C H14C 109.2 . .
C13C C14C H14C 109.2 . .
C7C C14C H14D 109.2 . .
C13C C14C H14D 109.2 . .
H14C C14C H14D 107.9 . .
C7B C14B C13B 112.74(10) . .
C7B C14B H14E 109.0 . .
C13B C14B H14E 109.0 . .
C7B C14B H14F 109.0 . .
C13B C14B H14F 109.0 . .
H14E C14B H14F 107.8 . .
C16A C15A C11A 121.74(10) . .
C16A C15A C12A 121.77(10) . .
C11A C15A C12A 60.15(8) . .
C16A C15A H15A 114.2 . .
C11A C15A H15A 114.2 . .
C12A C15A H15A 114.2 . .
C16B C15B C11B 123.23(11) . .
C16B C15B C12B 121.52(11) . .
C11B C15B C12B 60.12(8) . .
C16B C15B H15B 113.9 . .
C11B C15B H15B 113.9 . .
C12B C15B H15B 113.9 . .
C16C C15C C12C 120.74(10) . .
C16C C15C C11C 122.13(11) . .
C12C C15C C11C 59.95(8) . .
C16C C15C H15C 114.4 . .
C12C C15C H15C 114.4 . .
C11C C15C H15C 114.4 . .
O7C C16C C15C 107.97(10) . .
O7C C16C H16A 110.1 . .
C15C C16C H16A 110.1 . .
O7C C16C H16B 110.1 . .
C15C C16C H16B 110.1 . .
H16A C16C H16B 108.4 . .
O7B C16B C15B 107.35(10) . .
O7B C16B H16C 110.2 . .
C15B C16B H16C 110.2 . .
O7B C16B H16D 110.2 . .
C15B C16B H16D 110.2 . .
H16C C16B H16D 108.5 . .
O7A C16A C15A 111.35(10) . .
O7A C16A H16E 109.4 . .
C15A C16A H16E 109.4 . .
O7A C16A H16F 109.4 . .
C15A C16A H16F 109.4 . .
H16E C16A H16F 108.0 . .
C16C O7C H7CA 109.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1A C3A 1.7923(14) .
Co1A C2A 1.8223(15) .
Co1A C1A 1.8311(15) .
Co1A C8A 1.9617(13) .
Co1A C7A 1.9835(13) .
Co1A Co2A 2.4782(7) .
Co1B C2B 1.7857(13) .
Co1B C1B 1.8181(15) .
Co1B C3B 1.8275(15) .
Co1B C7B 1.9655(13) .
Co1B C8B 1.9804(14) .
Co1B Co2B 2.4747(8) .
Co1C C3C 1.7864(16) .
Co1C C1C 1.8111(15) .
Co1C C2C 1.8162(16) .
Co1C C7C 1.9709(14) .
Co1C C8C 1.9846(13) .
Co1C Co2C 2.4757(9) .
O1B C1B 1.1366(17) .
O1A C1A 1.1329(17) .
O1C C1C 1.1345(18) .
Co2B C6B 1.7904(14) .
Co2B C4B 1.8258(15) .
Co2B C5B 1.8302(16) .
Co2B C7B 1.9669(12) .
Co2B C8B 1.9697(12) .
Co2A C6A 1.7888(15) .
Co2A C4A 1.8167(16) .
Co2A C5A 1.8250(16) .
Co2A C7A 1.9639(13) .
Co2A C8A 1.9847(14) .
Co2C C6C 1.7926(16) .
Co2C C4C 1.8210(16) .
Co2C C5C 1.8233(15) .
Co2C C8C 1.9607(13) .
Co2C C7C 1.9635(15) .
O2A C2A 1.1320(17) .
O2B C2B 1.1357(16) .
O2C C2C 1.1322(18) .
O3B C3B 1.1324(17) .
C3A O3A 1.1358(17) .
O3C C3C 1.1376(19) .
O4B C4B 1.1309(17) .
O4A C4A 1.1363(17) .
O4C C4C 1.1310(18) .
C5B O5B 1.1291(18) .
C5A O5A 1.1336(19) .
C5C O5C 1.1277(18) .
O6A C6A 1.1328(18) .
O6B C6B 1.1379(17) .
O6C C6C 1.1379(18) .
O7A C16A 1.4401(16) .
O7A H7AA 0.8401 .
O7B C16B 1.4232(16) .
O7B H7BA 0.8401 .
C7C C8C 1.3397(16) .
C7C C14C 1.4922(17) .
C7B C8B 1.3406(17) .
C7B C14B 1.4875(17) .
C7A C8A 1.3387(18) .
C7A C14A 1.4946(18) .
C8A C9A 1.4979(18) .
C8B C9B 1.4951(17) .
C8C C9C 1.4941(16) .
C9B C10B 1.5353(17) .
C9B H9BA 0.9900 .
C9B H9BB 0.9900 .
C9A C10A 1.5392(18) .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C9C C10C 1.5370(19) .
C9C H9CA 0.9900 .
C9C H9CB 0.9900 .
C10C C11C 1.5132(17) .
C10C H10A 0.9900 .
C10C H10B 0.9900 .
C10B C11B 1.5116(17) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C10A C11A 1.5123(18) .
C10A H10E 0.9900 .
C10A H10F 0.9900 .
C11B C15B 1.5123(17) .
C11B C12B 1.5157(17) .
C11B H11A 1.0000 .
C11C C12C 1.5157(16) .
C11C C15C 1.5190(18) .
C11C H11B 1.0000 .
C11A C15A 1.5148(18) .
C11A C12A 1.5183(19) .
C11A H11C 1.0000 .
C12A C13A 1.5119(17) .
C12A C15A 1.5149(18) .
C12A H12A 1.0000 .
C12B C13B 1.5111(17) .
C12B C15B 1.5135(17) .
C12B H12B 1.0000 .
C12C C13C 1.5079(17) .
C12C C15C 1.5145(17) .
C12C H12C 1.0000 .
C13B C14B 1.5331(17) .
C13B H13A 0.9900 .
C13B H13B 0.9900 .
C13C C14C 1.5356(18) .
C13C H13C 0.9900 .
C13C H13D 0.9900 .
C13A C14A 1.5352(17) .
C13A H13E 0.9900 .
C13A H13F 0.9900 .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14C H14C 0.9900 .
C14C H14D 0.9900 .
C14B H14E 0.9900 .
C14B H14F 0.9900 .
C15A C16A 1.5062(18) .
C15A H15A 1.0000 .
C15B C16B 1.5004(17) .
C15B H15B 1.0000 .
C15C C16C 1.4999(18) .
C15C H15C 1.0000 .
C16C O7C 1.4250(16) .
C16C H16A 0.9900 .
C16C H16B 0.9900 .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C16A H16E 0.9900 .
C16A H16F 0.9900 .
O7C H7CA 0.8400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7A H7AA O7C 0.84 1.87 2.7036(16) 175.5 .
O7A' H7A' O7B' 0.84 1.88 2.7217(15) 179.9 1_545
O7B H7BA O7C 0.84 1.87 2.6997(15) 168.4 2_576
O7B' H7B' O7A' 0.84 1.88 2.7217(15) 179.9 1_565
O7C H7CA O7B 0.84 1.94 2.6997(15) 149.0 2_576
O7C' H7C' O7A' 0.84 1.86 2.7036(16) 179.9 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C14A C7A C8A C9A -5.6(3) . . . .
Co2A C7A C8A C9A -140.30(18) . . . .
Co1A C7A C8A C9A 135.98(19) . . . .
C14A C7A C8A Co1A -141.62(18) . . . .
Co2A C7A C8A Co1A 83.72(4) . . . .
C14A C7A C8A Co2A 134.66(18) . . . .
Co1A C7A C8A Co2A -83.72(4) . . . .
C14B C7B C8B C9B 2.0(3) . . . .
Co1B C7B C8B C9B -134.96(17) . . . .
Co2B C7B C8B C9B 141.26(17) . . . .
C14B C7B C8B Co2B -139.25(17) . . . .
Co1B C7B C8B Co2B 83.78(4) . . . .
C14B C7B C8B Co1B 136.97(17) . . . .
Co2B C7B C8B Co1B -83.78(4) . . . .
C14C C7C C8C C9C 2.2(3) . . . .
Co2C C7C C8C C9C -140.21(19) . . . .
Co1C C7C C8C C9C 135.93(18) . . . .
C14C C7C C8C Co2C 142.45(19) . . . .
Co1C C7C C8C Co2C -83.85(4) . . . .
C14C C7C C8C Co1C -133.69(19) . . . .
Co2C C7C C8C Co1C 83.85(4) . . . .
C7B C8B C9B C10B 24.8(2) . . . .
Co2B C8B C9B C10B 147.58(10) . . . .
Co1B C8B C9B C10B -90.90(13) . . . .
C7A C8A C9A C10A -24.3(2) . . . .
Co1A C8A C9A C10A 93.62(13) . . . .
Co2A C8A C9A C10A -145.58(11) . . . .
C7C C8C C9C C10C -34.3(2) . . . .
Co2C C8C C9C C10C -155.88(10) . . . .
Co1C C8C C9C C10C 82.26(14) . . . .
C8C C9C C10C C11C 74.74(13) . . . .
C8B C9B C10B C11B -73.62(13) . . . .
C8A C9A C10A C11A 74.36(14) . . . .
C9B C10B C11B C15B 161.66(11) . . . .
C9B C10B C11B C12B 87.83(13) . . . .
C9C C10C C11C C12C -85.69(14) . . . .
C9C C10C C11C C15C -159.84(10) . . . .
C9A C10A C11A C15A -162.11(11) . . . .
C9A C10A C11A C12A -88.60(14) . . . .
C10A C11A C12A C13A -0.88(18) . . . .
C15A C11A C12A C13A 111.05(13) . . . .
C10A C11A C12A C15A -111.93(13) . . . .
C10B C11B C12B C13B 1.71(17) . . . .
C15B C11B C12B C13B -111.01(12) . . . .
C10B C11B C12B C15B 112.72(13) . . . .
C10C C11C C12C C13C -0.05(18) . . . .
C15C C11C C12C C13C 111.71(13) . . . .
C10C C11C C12C C15C -111.76(13) . . . .
C15B C12B C13B C14B -162.40(10) . . . .
C11B C12B C13B C14B -89.87(13) . . . .
C15C C12C C13C C14C 161.40(10) . . . .
C11C C12C C13C C14C 87.14(14) . . . .
C15A C12A C13A C14A 160.42(11) . . . .
C11A C12A C13A C14A 87.33(14) . . . .
C8A C7A C14A C13A 30.1(2) . . . .
Co2A C7A C14A C13A 147.05(9) . . . .
Co1A C7A C14A C13A -93.19(13) . . . .
C12A C13A C14A C7A -73.20(13) . . . .
C8C C7C C14C C13C 33.3(2) . . . .
Co2C C7C C14C C13C 157.76(10) . . . .
Co1C C7C C14C C13C -82.27(13) . . . .
C12C C13C C14C C7C -77.13(13) . . . .
C8B C7B C14B C13B -26.3(2) . . . .
Co1B C7B C14B C13B 93.02(13) . . . .
Co2B C7B C14B C13B -147.64(10) . . . .
C12B C13B C14B C7B 73.38(12) . . . .
C10A C11A C15A C16A 1.76(18) . . . .
C12A C11A C15A C16A -111.02(13) . . . .
C10A C11A C15A C12A 112.78(13) . . . .
C13A C12A C15A C16A -1.94(18) . . . .
C11A C12A C15A C16A 110.99(13) . . . .
C13A C12A C15A C11A -112.93(13) . . . .
C10B C11B C15B C16B -2.36(18) . . . .
C12B C11B C15B C16B 110.14(13) . . . .
C10B C11B C15B C12B -112.51(13) . . . .
C13B C12B C15B C16B -0.93(18) . . . .
C11B C12B C15B C16B -112.89(13) . . . .
C13B C12B C15B C11B 111.96(12) . . . .
C13C C12C C15C C16C -2.30(17) . . . .
C11C C12C C15C C16C 111.76(12) . . . .
C13C C12C C15C C11C -114.06(12) . . . .
C10C C11C C15C C16C 4.70(17) . . . .
C12C C11C C15C C16C -109.51(12) . . . .
C10C C11C C15C C12C 114.21(12) . . . .
C12C C15C C16C O7C 79.89(14) . . . .
C11C C15C C16C O7C 151.56(10) . . . .
C11B C15B C16B O7B -154.41(11) . . . .
C12B C15B C16B O7B -81.68(14) . . . .
C11A C15A C16A O7A 167.99(10) . . . .
C12A C15A C16A O7A 95.77(13) . . . .
